propan-2-yl 3-amino-3-(4-methylphenyl)propanoate hydrochloride

• ChemBase ID: 251678
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C(C(=O)OC(C)C)C(c1ccc(cc1)C)N.Cl
• Canonical SMILES: CC(OC(=O)CC(c1ccc(cc1)C)N)C.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-9(2)16-13(15)8-12(14)11-6-4-10(3)5-7-11;/h4-7,9,12H,8,14H2,1-3H3;1H
• InChIKey: ZTLVIFOMOICNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-amino-3-(4-methylphenyl)propanoate hydrochloride
• IUPAC Traditional name: isopropyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride
• Synonyms: isopropyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD07838458
• PubChem SID: 164307588
• PubChem CID: 16278609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56486964
• LogD (pH = 7.4): 0.82617563
• Log P: 2.3064759
• Molar Refractivity: 63.9633 cm^3
• Polarizability: 25.43146 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%
• Salt Data: HCl